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Pm2Al3Ag2

Alexandria ALEX

Alex-ID: agm003307239 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Al3Ag2
Alex-ID
agm003307239
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.39
ų
Cell a
4.5137
Å
Cell b
5.8688
Å
Cell c
6.8559
Å
α angle
112.63
°
β angle
90.00
°
γ angle
112.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Al3Ag2
Pm
2.00 · 28.6%
Al
3.00 · 42.9%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.3740
eV/atom
Corrected total energy
-29.0585
eV
Raw total energy
-29.0585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Pm3Al7Ag2 Pm3Al5Ag6 PmAlAg

Computed at

2022-01-23 04:11:40.024473

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003307239).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003307239
data_agm003307239
_cell_length_a     4.51366
_cell_length_b     5.86882
_cell_length_c     6.85592
_cell_angle_alpha  112.62553
_cell_angle_beta   90.00000
_cell_angle_gamma  112.61554
_cell_volume       152.39474
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.84783 0.69567 0.22336 1.00000
  Pm2 Pm 0.15217 0.30433 0.77664 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.59722 0.19444 0.42868 1.00000
  Al3 Al 0.40278 0.80556 0.57132 1.00000
  Ag1 Ag 0.85499 0.70999 0.75002 1.00000
  Ag2 Ag 0.14501 0.29001 0.24998 1.00000
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